5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine

C12H9ClN4S — CID 91186613

IUPAC5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2cc3ccccc3s2)c(Cl)n1
InChIInChI=1S/C12H9ClN4S/c13-10-9(11(14)17-12(15)16-10)8-5-6-3-1-2-4-7(6)18-8/h1-5H,(H4,14,15,16,17)
InChIKeyMUDWXWIFQGQCKV-UHFFFAOYSA-N
MW276.75 g/mol
LogP3.18
Rot. Bonds1

About 5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine

5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine (PubChem CID 91186613) has the molecular formula C12H9ClN4S and a molecular weight of 276.75 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine
PubChem CID91186613
Molecular FormulaC12H9ClN4S
Molecular Weight276.75 g/mol
Exact Mass276.02
IUPAC Name5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2cc3ccccc3s2)c(Cl)n1
InChIInChI=1S/C12H9ClN4S/c13-10-9(11(14)17-12(15)16-10)8-5-6-3-1-2-4-7(6)18-8/h1-5H,(H4,14,15,16,17)
InChIKeyMUDWXWIFQGQCKV-UHFFFAOYSA-N
XLogP3.18
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzothiophen-2-yl)benzene-1,3-diamine
CID 102202625
2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
2-(1-benzothiophen-2-yl)-6-chloroquinazolin-4-amine
CID 64983298
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene
CID 135033998
5-(1-benzothiophen-2-yl)-3-chloro-1,2,4-oxadiazole
CID 112571951
2-(1-benzothiophen-2-yl)-4-chloro-8-fluoroquinazoline
CID 114590475
5-(1-benzothiophen-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 158964751
4-(1-benzothiophen-2-yl)-5-benzyl-6-phenylpyrimidin-2-amine
CID 139449847
6-amino-3-(1-benzothiophen-2-yl)pyridine-2-carboxylic acid
CID 53229427
2,4-bis(1-benzothiophen-2-yl)-3-(4-chlorophenyl)-5-thiophen-2-ylfuran
CID 155929966

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine?
The IUPAC name of 5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine (CID 91186613) is 5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine is Nc1nc(N)c(-c2cc3ccccc3s2)c(Cl)n1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine?
The InChIKey is MUDWXWIFQGQCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4S/c13-10-9(11(14)17-12(15)16-10)8-5-6-3-1-2-4-7(6)18-8/h1-5H,(H4,14,15,16,17).
What are the key properties of 5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine?
5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine has a molecular weight of 276.75 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-6-chloropyrimidine-2,4-diamine is sourced from PubChem (CID 91186613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).